[(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate

C22H28O4 — CID 164674168

IUPAC[(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate
SMILESCC(=O)O[C@]12O[C@]34[C@H](C1=O)C(C)=C[C@H]3[C@H](C)C[C@@H]1[C@H]([C@@H]4C=C2C)C1(C)C
InChIInChI=1S/C22H28O4/c1-10-7-15-18(20(15,5)6)16-9-12(3)22(25-13(4)23)19(24)17-11(2)8-14(10)21(16,17)26-22/h8-10,14-18H,7H2,1-6H3/t10-,14+,15-,16+,17+,18-,21-,22-/m1/s1
InChIKeyCGLPBLDJERWACN-ZKCQISEHSA-N
MW356.46 g/mol
LogP3.66
Rot. Bonds1

About [(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate

[(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate (PubChem CID 164674168) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate
PubChem CID164674168
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate
SMILESCC(=O)O[C@]12O[C@]34[C@H](C1=O)C(C)=C[C@H]3[C@H](C)C[C@@H]1[C@H]([C@@H]4C=C2C)C1(C)C
InChIInChI=1S/C22H28O4/c1-10-7-15-18(20(15,5)6)16-9-12(3)22(25-13(4)23)19(24)17-11(2)8-14(10)21(16,17)26-22/h8-10,14-18H,7H2,1-6H3/t10-,14+,15-,16+,17+,18-,21-,22-/m1/s1
InChIKeyCGLPBLDJERWACN-ZKCQISEHSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate?
The IUPAC name of [(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate (CID 164674168) is [(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate.
What is the SMILES notation for [(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate?
The canonical SMILES for [(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate is CC(=O)O[C@]12O[C@]34[C@H](C1=O)C(C)=C[C@H]3[C@H](C)C[C@@H]1[C@H]([C@@H]4C=C2C)C1(C)C.
What is the InChIKey of [(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate?
The InChIKey is CGLPBLDJERWACN-ZKCQISEHSA-N. The full InChI is InChI=1S/C22H28O4/c1-10-7-15-18(20(15,5)6)16-9-12(3)22(25-13(4)23)19(24)17-11(2)8-14(10)21(16,17)26-22/h8-10,14-18H,7H2,1-6H3/t10-,14+,15-,16+,17+,18-,21-,22-/m1/s1.
What are the key properties of [(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate?
[(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate has a molecular weight of 356.46 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,7R,9R,10R,13R,14R)-2,6,6,9,12-pentamethyl-16-oxo-15-oxapentacyclo[11.2.1.04,14.05,7.010,14]hexadeca-2,11-dien-1-yl] acetate is sourced from PubChem (CID 164674168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).